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Compound Detail

CHEMBL575048

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CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3c2CCC3)ncc1Br

Basic Information

ChEMBL ID CHEMBL575048
Phase Preclinical
Structure Type MOL
InChI Key UNXBOPYPCSFEJO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.4
MW (Da)
4.12
ALogP
6
HBA
3
HBD
96.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN5O2S
MW 474.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ZAP-70
CHEMBL2803
IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ZAP-70 IC50 = 10.0 nM 8.0 Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells 19674816

Literature References

PubMed DOI Target Context # Activities
19674816 10.1016/j.ejmech.2009.07.018 Tyrosine-protein kinase ZAP-70 1

Data from ChEMBL 36 via Core Engine